中国物理B ›› 2005, Vol. 14 ›› Issue (5): 1036-1040.doi: 10.1088/1009-1963/14/5/032

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Influence of external voltage on electronic transport properties of molecular junctions: the nonlinear transport behaviour　

薛其坤1, 李宗良2, 王传奎2, 罗毅3   

  1. (1)State Key Laboratory for Surface Physics, Institute of Physics, Chinese Academy of Science, Beijing 100080, China; (2)College of Physics and Electronics, Shandong Normal University, Jinan 250014, China; (3)Laboratory of Theoretical Chemistry, Royal Institute of Technology, SCFAB S-10691 Stockholm, Sweden
  • 收稿日期:2004-11-25 修回日期:2005-01-21 出版日期:2005-05-19 发布日期:2005-05-19
  • 基金资助:
    国家自然科学基金（10274044）和瑞典国际发展合作局资助

Influence of external voltage on electronic transport properties of molecular junctions: the nonlinear transport behaviour　

Li Zong-Liang (李宗良)a, Wang Chuan-Kui (王传奎)a, Luo Yi (罗毅)b, Xue Qi-Kun (薛其坤)c   

  1. a College of Physics and Electronics, Shandong Normal University, Jinan 250014, China; b Laboratory of Theoretical Chemistry, Royal Institute of Technology, SCFAB S-10691 Stockholm, Sweden; c State Key Laboratory for Surface Physics, Institute of Physics, Chinese Academy of Science, Beijing 100080, China
  • Received:2004-11-25 Revised:2005-01-21 Online:2005-05-19 Published:2005-05-19
  • Supported by:
    国家自然科学基金（10274044）和瑞典国际发展合作局资助

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摘要： The influence of external voltage on the charge transport properties of benzene-1,4-dithiolate molecular junction has been investigated. Variations of the geometric and electronic structures for the molecule caused by the applied voltage are calculated at ab initio level. Based on the numerical results, we find that the energy shift and expansion coefficients in the end-site of the molecule for the frontier molecular orbitals show nearly linear dependence on voltage in the interesting voltage interval. The charge transport properties of the molecular junction are then studied by employing the elastic scattering Green’s function method. It is shown that the voltage has an obvious effect on the I-V characteristic of the molecular junction, particularly the shape of the conductance curves. The I-V curves are consistent with the experimental measurement quite well.

关键词: electric field, current-voltage curves, molecular electronics

Abstract: The influence of external voltage on the charge transport properties of benzene-1,4-dithiolate molecular junction has been investigated. Variations of the geometric and electronic structures for the molecule caused by the applied voltage are calculated at ab initio level. Based on the numerical results, we find that the energy shift and expansion coefficients in the end-site of the molecule for the frontier molecular orbitals show nearly linear dependence on voltage in the interesting voltage interval. The charge transport properties of the molecular junction are then studied by employing the elastic scattering Green’s function method. It is shown that the voltage has an obvious effect on the I-V characteristic of the molecular junction, particularly the shape of the conductance curves. The I-V curves are consistent with the experimental measurement quite well.

Key words: electric field, current-voltage curves, molecular electronics

中图分类号: 

  • 7340G